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sfBSE/output/H2/SF-BSE/h2_sf_bse_64.out

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H2 output
2021-01-19 14:09:55 +01:00
207 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.948429 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.8975003579
------------------
Nuclear repulsion energy = 0.1449800577
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.827 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9931991661 | -0.6220220022 | 1.000000 |
| 2 | -0.9991026716 | -0.6248201246 | 0.011600 |
| 3 | -0.9997145396 | -0.6251877529 | 0.004724 |
| 4 | -0.9997965184 | -0.6252939920 | 0.001892 |
| 5 | -0.9998085570 | -0.6253342526 | 0.000751 |
| 6 | -0.9998103759 | -0.6253502686 | 0.000297 |
| 7 | -0.9998106533 | -0.6253566677 | 0.000117 |
| 8 | -0.9998106958 | -0.6253592185 | 0.000046 |
| 9 | -0.9998107023 | -0.6253602328 | 0.000018 |
| 10 | -0.9998107033 | -0.6253606353 | 0.000007 |
| 11 | -0.9998107034 | -0.6253607949 | 0.000003 |
| 12 | -0.9998107035 | -0.6253608581 | 0.000001 |
| 13 | -0.9998107035 | -0.6253608831 | 0.000000 |
| 14 | -0.9998107035 | -0.6253608930 | 0.000000 |
| 15 | -0.9998107035 | -0.6253608969 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2896374331 au
One-electron a energy: -1.2896374331 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0007179625 au
Kinetic a energy: 1.0007179625 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2903553956 au
Potential a energy: -2.2903553956 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1448466719 au
Two-electron aa energy: 0.1448466719 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7702075688 au
Hartree aa energy: 0.7702075688 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6253608969 au
Exchange a energy: -0.6253608969 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1447907612 au
Nuclear repulsion: 0.1449800577 au
UHF energy: -0.9998107035 au
-------------------------------------------------
UHF HOMO a energy: -13.480931 eV
UHF LUMO a energy: 6.019437 eV
UHF HOMOa-LUMOa gap: 19.500368 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.877787 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70874566 0.72122842 0.00174473 -0.09130370 0.00925838
2 -0.00346769 -0.00350377 -0.14633328 -0.18956934 -0.01693562
3 -0.00644350 -0.00446772 1.64455415 1.96757238 0.28618889
4 -0.00313947 -0.00064066 -1.26392973 -1.54526891 -0.26261759
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00010926 -0.00013393 -0.05758579 0.07634737 0.55362103
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00018651 0.00027007 0.20714859 -0.27456164 -2.00064303
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00053959 -0.00063727 -0.11301314 0.15592180 1.07049154
14 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00052895 0.00049119 -0.01515363 -0.01799250 -0.00362874
20 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00078185 0.00057282 -0.17632621 -0.20559814 -0.02504680
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00005894 -0.00007386 -0.03748277 0.04957930 0.36160558
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00005894 -0.00007386 -0.03748277 0.04957930 0.36160558
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00013376 -0.00016677 -0.08389212 0.11092042 0.80887993
36 0.70874478 -0.72122950 0.00174457 0.09130379 0.00925843
37 -0.00346767 0.00350376 -0.14633327 0.18956935 -0.01693572
38 -0.00644345 0.00446761 1.64455401 -1.96757245 0.28618983
39 -0.00313967 0.00064091 -1.26392963 1.54526893 -0.26261838
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00010923 -0.00013397 0.05758581 0.07634723 -0.55362064
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00018640 0.00027022 -0.20714865 -0.27456113 2.00064161
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00053949 -0.00063739 0.11301316 0.15592154 -1.07049061
49 0.00051065 -0.00050927 -0.01569039 0.01742571 -0.00252743
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00051065 -0.00050927 -0.01569039 0.01742571 -0.00252743
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00052895 -0.00049119 -0.01515363 0.01799250 -0.00362875
55 0.00077770 -0.00058175 -0.17313232 0.20925129 -0.02941167
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00077770 -0.00058175 -0.17313232 0.20925129 -0.02941167
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00078185 -0.00057281 -0.17632620 0.20559816 -0.02504688
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00005892 -0.00007389 0.03748278 0.04957921 -0.36160532
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00005892 -0.00007389 0.03748278 0.04957921 -0.36160532
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00013372 -0.00016683 0.08389214 0.11092021 -0.80887935
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07156865
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02382296
3 0.00000000 0.00000000 0.00000000 0.00000000 0.31976113
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.41570744
5 0.33639108 -0.39945593 -0.51088590 0.02726200 0.00000000
6 0.39945593 0.33639108 0.02726200 0.51088590 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.45270822
8 -1.21445388 1.44213335 1.84394149 -0.09839680 0.00000000
9 -1.44213335 -1.21445388 -0.09839680 -1.84394149 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.63103652
11 0.68364086 -0.81180627 -1.05498391 0.05629628 0.00000000
12 0.81180627 0.68364086 0.05629628 1.05498391 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02402002
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115993
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00007521 0.00008930 -0.00011032 0.00000589 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115993
18 -0.00008930 -0.00007521 0.00000589 0.00011032 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00315456
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654069
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00031608 -0.00037534 0.00045868 -0.00002448 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654069
24 0.00037534 0.00031608 -0.00002448 -0.00045868 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01754556
26 0.48981022 -0.58163728 -0.74306396 0.03965154 0.00000000
27 0.26011610 0.21904979 0.01773271 0.33230830 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275636
29 0.21904979 -0.26011610 -0.33230830 0.01773271 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.21906855 -0.26013838 -0.33228056 0.01773123 0.00000000
32 0.58163728 0.48981022 0.03965154 0.74306396 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275636
34 0.26013838 0.21906855 0.01773123 0.33228056 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.65416547
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07156858
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02382292
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.31976075
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41570717
40 0.33638730 -0.39945144 0.51089193 -0.02726233 0.00000000
41 0.39945144 0.33638730 -0.02726233 -0.51089193 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.45270879
43 -1.21444025 1.44211717 -1.84396329 0.09839797 0.00000000
44 -1.44211717 -1.21444025 0.09839797 1.84396329 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.63103857
46 0.68363303 -0.81179698 1.05499614 -0.05629693 0.00000000
47 0.81179698 0.68363303 -0.05629693 -1.05499614 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02402107
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00115992
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00007521 -0.00008931 -0.00011031 0.00000589 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00115992
53 0.00008931 0.00007521 0.00000589 0.00011031 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00315455
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02654064
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00031609 0.00037535 0.00045867 -0.00002448 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02654064
59 -0.00037535 -0.00031609 -0.00002448 -0.00045867 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01754553
61 0.48980473 -0.58163076 0.74307274 -0.03965201 0.00000000
62 0.26011318 0.21904733 -0.01773292 -0.33231223 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275673
64 0.21904733 -0.26011318 0.33231223 -0.01773292 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21906610 -0.26013546 0.33228449 -0.01773144 0.00000000
67 0.58163076 0.48980473 -0.03965201 -0.74307274 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275673
69 0.26013546 0.21906610 -0.01773144 -0.33228449 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.65416630
11 12 13 14 15
1 -2.04577810 -2.05974089 0.08157223 0.00000000 0.00000000
2 -0.94922762 -0.91658054 0.04249292 0.00000000 0.00000000
3 4.88515555 4.75784484 -0.26223506 0.00000000 0.00000000
4 -0.63252166 -0.43306757 0.09095926 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.46041161 -0.63987040
6 0.00000000 0.00000000 0.00000000 -0.63987040 1.46041161
7 -0.00106067 0.02878948 -1.59494348 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.54370774 2.42894160
9 0.00000000 0.00000000 0.00000000 2.42894160 -5.54370774
10 -0.00206948 -0.10235368 6.04119240 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.05410016 -0.46184753
12 0.00000000 0.00000000 0.00000000 -0.46184753 1.05410016
13 -0.08661613 0.07244979 -1.11718444 0.00000000 0.00000000
14 -0.04116654 -0.04420181 0.00055449 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00062273 0.00027284
17 -0.04116654 -0.04420181 0.00055449 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00027284 -0.00062273
19 -0.04489477 -0.04177946 0.00611920 0.00000000 0.00000000
20 -0.69989931 -0.68014296 0.04438351 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00394771 -0.00172966
23 -0.69989931 -0.68014296 0.04438351 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00172966 0.00394771
25 -0.67877412 -0.69443407 0.01012975 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.15879272 -0.94586181
27 0.00000000 0.00000000 0.00000000 -0.42300226 0.96544145
28 0.00028795 0.01886076 -1.05623679 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.96544145 -0.42300226
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.96548839 -0.42302282
32 0.00000000 0.00000000 0.00000000 -0.94586181 2.15879272
33 0.00028795 0.01886076 -1.05623679 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.42302282 0.96548839
35 0.00113748 0.04189764 -2.36233562 0.00000000 0.00000000
36 2.04575959 -2.05975923 0.08157234 0.00000000 0.00000000
37 0.94921939 -0.91658906 0.04249301 0.00000000 0.00000000
38 -4.88511289 4.75788874 -0.26223548 0.00000000 0.00000000
39 0.63251777 -0.43307325 0.09095943 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.46040094 -0.63986573
41 0.00000000 0.00000000 0.00000000 -0.63986573 1.46040094
42 -0.00106097 -0.02878947 1.59494241 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.54366719 2.42892383
44 0.00000000 0.00000000 0.00000000 2.42892383 -5.54366719
45 -0.00206840 0.10235371 -6.04118830 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.05409236 -0.46184411
47 0.00000000 0.00000000 0.00000000 -0.46184411 1.05409236
48 -0.08661683 -0.07244900 1.11718358 0.00000000 0.00000000
49 0.04116614 -0.04420218 0.00055449 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00062273 -0.00027284
52 0.04116614 -0.04420218 0.00055449 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00027284 0.00062273
54 0.04489439 -0.04177986 0.00611921 0.00000000 0.00000000
55 0.69989322 -0.68014926 0.04438357 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00394771 0.00172966
58 0.69989322 -0.68014926 0.04438357 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00172966 -0.00394771
60 0.67876791 -0.69444018 0.01012982 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.15877696 -0.94585490
62 0.00000000 0.00000000 0.00000000 -0.42299917 0.96543440
63 0.00028775 -0.01886076 1.05623609 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.96543440 -0.42299917
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.96548134 -0.42301974
67 0.00000000 0.00000000 0.00000000 -0.94585490 2.15877696
68 0.00028775 -0.01886076 1.05623609 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.42301974 0.96548134
70 0.00113704 -0.04189765 2.36233405 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.08951615 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.10565258 0.00000000 0.00000000
3 0.00000000 0.00000000 0.41589421 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19236844 0.00000000 0.00000000
5 -1.52218850 0.46844453 0.00000000 0.00830223 -0.00121019
6 -0.46844453 -1.52218850 0.00000000 0.00121019 0.00830223
7 0.00000000 0.00000000 -1.58209503 0.00000000 0.00000000
8 5.78216443 -1.77942697 0.00000000 -0.03217202 0.00468961
9 1.77942697 5.78216443 0.00000000 -0.00468961 -0.03217202
10 0.00000000 0.00000000 6.03213783 0.00000000 0.00000000
11 -1.10849407 0.34113251 0.00000000 0.00719288 -0.00104848
12 -0.34113251 -1.10849407 0.00000000 0.00104848 0.00719288
13 0.00000000 0.00000000 -1.21994862 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00594577 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00069450 0.00021373 0.00000000 0.10286956 -0.01499496
17 0.00000000 0.00000000 0.00594577 0.00000000 0.00000000
18 -0.00021373 -0.00069450 0.00000000 0.01499496 0.10286956
19 0.00000000 0.00000000 -0.01484082 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.08986254 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00446967 -0.00137552 0.00000000 -0.75512653 0.11007233
23 0.00000000 0.00000000 -0.08986254 0.00000000 0.00000000
24 0.00137552 0.00446967 0.00000000 -0.11007233 -0.75512653
25 0.00000000 0.00000000 0.04989073 0.00000000 0.00000000
26 -2.24881160 0.69205849 0.00000000 0.01207216 -0.00175972
27 -0.30949797 -1.00569912 0.00000000 0.00078697 0.00539884
28 0.00000000 0.00000000 -1.04214002 0.00000000 0.00000000
29 -1.00569912 0.30949797 0.00000000 0.00539884 -0.00078697
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.00564783 0.30948218 0.00000000 0.00538771 -0.00078535
32 -0.69205849 -2.24881160 0.00000000 0.00175972 0.01207216
33 0.00000000 0.00000000 -1.04214002 0.00000000 0.00000000
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36 0.00000000 0.00000000 -1.59112543 54.08210778 -54.29772130
37 0.00000000 0.00000000 0.30111296 -26.22080525 26.29852415
38 0.00000000 0.00000000 1.17132320 -31.85616509 32.07398128
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41 0.22536660 -0.95218955 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.04741368 0.03715859 0.08665028
43 -6.27086856 -1.48420484 0.00000000 0.00000000 0.00000000
44 -1.48420484 6.27086856 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.64385459 -0.13616095 -0.32166941
46 0.46614275 0.11032783 0.00000000 0.00000000 0.00000000
47 0.11032783 -0.46614275 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.52585581 0.04696449 0.08219462
49 0.00000000 0.00000000 0.07000765 3.50353111 -3.51935483
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00046434 0.00010990 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.07000765 3.50353111 -3.51935483
53 0.00010990 -0.00046434 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.08271311 3.51123666 -3.50910634
55 0.00000000 0.00000000 -0.11949550 3.27193395 -3.28449823
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00037205 -0.00008806 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.11949550 3.27193395 -3.28449823
59 -0.00008806 0.00037205 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.13040016 3.25776506 -3.30284862
61 3.51349131 0.83158190 0.00000000 0.00000000 0.00000000
62 0.37189473 -1.57128108 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.64945541 0.02434478 0.06176935
64 1.57128108 0.37189473 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.57134017 0.37190872 0.00000000 0.00000000 0.00000000
67 0.83158190 -3.51349131 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.64945541 0.02434478 0.06176935
69 0.37190872 -1.57134017 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.69011189 0.05668766 0.14103037
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49275530 0.53621606 -0.08276573 0.02002954 -0.00052324
2 -0.01340332 0.01477441 0.23441715 0.27557231 -0.04076088
3 0.54080501 -0.55346564 -1.93495843 -2.26230770 0.41725275
4 -0.58881796 0.64647711 1.13742080 1.43616616 -0.29482547
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00804497 -0.01245673 0.07698339 -0.08979538 0.59813212
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.02896265 0.04499699 -0.28008804 0.32666186 -2.17870852
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.01551744 -0.02235927 0.14195012 -0.17250065 1.10421366
14 -0.00630774 0.00614294 0.01688247 0.01867313 -0.00347273
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00630774 0.00614294 0.01688247 0.01867313 -0.00347273
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00624884 0.00624663 0.01627674 0.01926457 -0.00457286
20 -0.05488341 0.05583214 0.21018815 0.24666545 -0.04450163
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23 -0.05488341 0.05583214 0.21018815 0.24666545 -0.04450163
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25 -0.05541365 0.05508070 0.21343435 0.24319177 -0.04020693
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00521608 -0.00813281 0.05028476 -0.05850438 0.39148309
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00521608 -0.00813281 0.05028476 -0.05850438 0.39148309
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35 -0.01165283 -0.01818056 0.11251179 -0.13085747 0.87568457
36 -0.49275376 -0.53621728 -0.08276582 -0.02002922 -0.00052336
37 -0.01340329 -0.01477448 0.23441579 -0.27557359 -0.04076099
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39 -0.58881647 -0.64647904 1.13741315 -1.43617191 -0.29482595
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49 -0.00630772 -0.00614296 0.01688237 -0.01867322 -0.00347274
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52 -0.00630772 -0.00614296 0.01688237 -0.01867322 -0.00347274
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54 -0.00624883 -0.00624665 0.01627664 -0.01926465 -0.00457287
55 -0.05488329 -0.05583233 0.21018690 -0.24666657 -0.04450172
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60 -0.05541352 -0.05508089 0.21343311 -0.24319290 -0.04020699
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00521611 -0.00813276 -0.05028502 -0.05850407 -0.39148290
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.01165290 -0.01818046 -0.11251238 -0.13085678 -0.87568415
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05461311
3 0.00000000 0.00000000 0.00000000 0.00000000 0.47258920
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5 -0.41547721 0.38738244 -0.55699583 -0.01837042 0.00000000
6 -0.38738244 -0.41547721 0.01837042 -0.55699583 0.00000000
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8 1.51328491 -1.41095587 2.02877149 0.06691142 0.00000000
9 1.41095587 1.51328491 -0.06691142 2.02877149 0.00000000
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24 -0.00033855 -0.00036311 -0.00001489 0.00045138 0.00000000
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26 -0.60637447 0.56537114 -0.81209993 -0.02678407 0.00000000
27 -0.25284166 -0.27117891 0.01197820 -0.36318213 0.00000000
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29 -0.27117891 0.25284166 -0.36318213 -0.01197820 0.00000000
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31 -0.27119966 0.25286101 -0.36315554 -0.01197732 0.00000000
32 -0.56537114 -0.60637447 0.02678407 -0.81209993 0.00000000
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34 -0.25286101 -0.27119966 0.01197732 -0.36315554 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.05461313
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43 1.51327314 -1.41094489 -2.02878827 -0.06691198 0.00000000
44 1.41094489 1.51327314 0.06691198 -2.02878827 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.80435715
46 -0.80359879 0.74925906 1.09356535 0.03606715 0.00000000
47 -0.74925906 -0.80359879 -0.03606715 1.09356535 0.00000000
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51 -0.00008726 0.00008136 -0.00011094 -0.00000366 0.00000000
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53 -0.00008136 -0.00008726 0.00000366 -0.00011094 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00416913
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04397579
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57 0.00036312 -0.00033857 0.00045136 0.00001489 0.00000000
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67 -0.56536675 -0.60636976 -0.02678429 0.81210664 0.00000000
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69 -0.25285904 -0.27119755 -0.01197742 0.36315855 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.71806728
11 12 13 14 15
1 2.11025324 2.12836406 0.07894111 0.00000000 0.00000000
2 0.93082632 0.90042663 0.04100134 0.00000000 0.00000000
3 -4.81172190 -4.70779179 -0.25306157 0.00000000 0.00000000
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28 -0.00088736 -0.01831944 -1.06912338 0.00000000 0.00000000
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33 -0.00088736 -0.01831944 -1.06912338 0.00000000 0.00000000
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16 17 18 19 20
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56 57 58 59 60
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50 -0.01058241 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.04404028 -0.86608260 0.00000000 0.00000000
52 0.80056976 -0.00000000 0.00000000 0.43429429 0.43014621
53 0.00000000 0.86608260 -0.04404028 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 -0.86327248 -0.86774188
55 0.38827017 0.00000000 0.00000000 -0.21229206 -0.20644395
56 0.00513239 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.02135944 0.42004821 0.00000000 0.00000000
58 -0.38827017 0.00000000 0.00000000 -0.21229206 -0.20644395
59 -0.00000000 -0.42004821 0.02135944 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41738862 0.42390307
61 0.00000000 -0.00004469 -0.00087881 0.00000000 0.00000000
62 0.00000000 0.00039301 -0.00001998 0.00000000 0.00000000
63 -0.00000493 0.00000000 0.00000000 0.00171086 -0.00705169
64 0.00000000 -0.00001998 -0.00039301 0.00000000 0.00000000
65 -0.00000007 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00002047 -0.00040265 0.00000000 0.00000000
67 0.00000000 0.00087881 -0.00004469 0.00000000 0.00000000
68 0.00000493 0.00000000 0.00000000 0.00171086 -0.00705169
69 0.00000000 0.00040265 -0.00002047 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00358389 -0.01621431
61 62 63 64 65
1 10.46050033 -10.29211788 1.45525281 0.00000000 0.00000000
2 -2.37092026 2.31188798 -0.31854047 0.00000000 0.00000000
3 -6.88709842 6.80606071 -1.00128264 0.00000000 0.00000000
4 -2.79197171 2.70393640 -0.36288318 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.93567510 0.18855046
6 0.00000000 0.00000000 0.00000000 -0.18855046 -0.93567510
7 0.10430860 0.15470401 -0.90824515 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.24183498 -1.25780931
9 0.00000000 0.00000000 0.00000000 1.25780931 6.24183498
10 -0.77709151 -1.12707552 6.17898433 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.45976061 0.09264762
12 0.00000000 0.00000000 0.00000000 -0.09264762 -0.45976061
13 0.03828602 0.06148133 -0.44425843 0.00000000 0.00000000
14 -0.41701551 0.40909463 -0.05585319 0.00000000 0.00000000
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17 -0.41701551 0.40909463 -0.05585319 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00009299 -0.00046144
19 -0.40518073 0.42203558 -0.05910262 0.00000000 0.00000000
20 0.68141934 -0.66505794 0.09987221 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.67044637 -0.67711642 0.10212997 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.50366887 0.70603393
27 0.00000000 0.00000000 0.00000000 -0.31574797 -1.56688835
28 0.20133440 0.29012577 -1.55757538 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.56688835 0.31574797
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.56682982 0.31573618
32 0.00000000 0.00000000 0.00000000 -0.70603393 -3.50366887
33 0.20133440 0.29012577 -1.55757538 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.31573618 -1.56682982
35 0.44830710 0.64665970 -3.48251331 0.00000000 0.00000000
36 10.45975757 10.29286404 1.45530494 0.00000000 0.00000000
37 -2.37075349 -2.31205717 -0.31855201 0.00000000 0.00000000
38 -6.88660706 -6.80655176 -1.00131753 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 -0.18854259 -0.93563605
42 -0.10431851 0.15469250 0.90824214 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 1.25775714 6.24157611
45 0.77716478 -1.12699246 -6.17896591 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00046146 -0.00009299
52 -0.41698598 -0.40912438 -0.05585528 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00009299 0.00046146
54 -0.40515025 -0.42206447 -0.05910482 0.00000000 0.00000000
55 0.68137131 0.66510651 0.09987563 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00036801 0.00007416
58 0.68137131 0.66510651 0.09987563 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00007416 -0.00036801
60 0.67039745 0.67716419 0.10213350 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.50352375 0.70600469
62 0.00000000 0.00000000 0.00000000 -0.31573490 -1.56682345
63 -0.20135334 0.29010444 1.55757086 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.56682345 0.31573490
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.56676492 0.31572310
67 0.00000000 0.00000000 0.00000000 -0.70600469 -3.50352375
68 -0.20135334 0.29010444 1.55757086 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.31572310 -1.56676492
70 -0.44834928 0.64661215 3.48250317 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 -1.95264662 54.08394223 54.29945235
2 0.00000000 0.00000000 0.38178501 -26.22103766 -26.29870086
3 0.00000000 0.00000000 1.40730811 -31.85652953 -32.07428792
4 0.00000000 0.00000000 0.45007953 -15.24924204 -15.19480526
5 0.94029749 -0.21964906 0.00000000 0.00000000 0.00000000
6 0.21964906 0.94029749 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.02937502 -0.03715759 0.08663692
8 -6.23761873 1.45707835 0.00000000 0.00000000 0.00000000
9 -1.45707835 -6.23761873 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.56860281 0.13615658 -0.32163498
11 0.46305343 -0.10816710 0.00000000 0.00000000 0.00000000
12 0.10816710 0.46305343 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.52016671 -0.04696102 0.08218107
14 0.00000000 0.00000000 0.08465608 3.50343967 3.51925657
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00045888 0.00010719 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.08465608 3.50343967 3.51925657
18 -0.00010719 -0.00045888 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09768821 3.51115020 3.50900320
20 0.00000000 0.00000000 -0.14178867 3.27169658 3.28425697
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00036676 -0.00008567 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14178867 3.27169658 3.28425697
24 0.00008567 0.00036676 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15299444 3.25752476 3.30260732
26 3.49699635 -0.81688187 0.00000000 0.00000000 0.00000000
27 0.36532068 1.56390431 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.63141742 -0.02434373 0.06176378
29 1.56390431 -0.36532068 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.56396208 -0.36533417 0.00000000 0.00000000 0.00000000
32 0.81688187 3.49699635 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.63141742 -0.02434373 0.06176378
34 0.36533417 1.56396208 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.64982549 -0.05668701 0.14101864
36 0.00000000 0.00000000 1.95265385 54.08387220 -54.29952208
37 0.00000000 0.00000000 -0.38178666 -26.22100375 26.29873467
38 0.00000000 0.00000000 -1.40731270 -31.85648816 32.07432899
39 0.00000000 0.00000000 -0.45008156 -15.24922244 15.19482492
40 -0.94033575 0.21965800 0.00000000 0.00000000 0.00000000
41 -0.21965800 -0.94033575 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.02937833 0.03715770 0.08663688
43 6.23787409 -1.45713800 0.00000000 0.00000000 0.00000000
44 1.45713800 6.23787409 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.56862549 -0.13615698 -0.32163482
46 -0.46307224 0.10817149 0.00000000 0.00000000 0.00000000
47 -0.10817149 -0.46307224 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.52016832 0.04696112 0.08218102
49 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00045885 0.00010719 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109
53 -0.00010719 -0.00045885 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.09768849 3.51114568 -3.50900773
55 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00036674 -0.00008567 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119
59 0.00008567 0.00036674 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.15299486 3.25752050 -3.30261152
61 -3.49713970 0.81691536 0.00000000 0.00000000 0.00000000
62 -0.36533565 -1.56396842 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376
64 -1.56396842 0.36533565 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.56402619 0.36534915 0.00000000 0.00000000 0.00000000
67 -0.81691536 -3.49713970 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376
69 -0.36534915 -1.56402619 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.64983829 0.05668719 0.14101857
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50452900
2 -0.49541509
3 0.22121024
4 0.26367939
5 0.45244181
6 0.47475871
7 0.47475871
8 0.48197943
9 0.48197943
10 0.53409840
11 1.12539660
12 1.13072332
13 1.77802874
14 1.81970463
15 1.81970463
16 1.83152402
17 1.83152402
18 1.90277201
19 2.06814697
20 2.06814697
21 2.06821820
22 2.06821820
23 2.06822243
24 2.06822243
25 2.06828295
26 2.06828295
27 2.06969503
28 2.07458170
29 3.05335465
30 3.06399767
31 4.38377474
32 4.42490035
33 4.42490035
34 4.43696798
35 4.43696798
36 4.51090623
37 6.05513652
38 6.05513652
39 6.05513776
40 6.05513776
41 6.05514216
42 6.05514216
43 6.05514237
44 6.05514237
45 6.05514920
46 6.05514920
47 6.05514936
48 6.05514936
49 6.05519573
50 6.05525711
51 8.12100226
52 8.12100226
53 8.12103383
54 8.12103383
55 8.12103574
56 8.12103574
57 8.12105497
58 8.12105497
59 8.12178282
60 8.12309693
61 9.63793068
62 9.64224533
63 9.67706209
64 9.69740184
65 9.69740184
66 9.70335275
67 9.70335275
68 9.74192731
69 22.35951640
70 22.50456125
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03225809
2 0.06273681
3 0.34488370
4 0.36311081
5 0.51813258
6 0.54093130
7 0.54093130
8 0.54850495
9 0.54850495
10 0.60375097
11 1.22072102
12 1.22514458
13 1.84832692
14 1.88879235
15 1.88879235
16 1.90029547
17 1.90029547
18 1.96932167
19 2.11297356
20 2.11297356
21 2.11302786
22 2.11302786
23 2.11303132
24 2.11303132
25 2.11307319
26 2.11307319
27 2.11459174
28 2.11958076
29 3.12910018
30 3.13961615
31 4.43280206
32 4.47322817
33 4.47322817
34 4.48509147
35 4.48509147
36 4.55785991
37 6.08685943
38 6.08685943
39 6.08685960
40 6.08685960
41 6.08686487
42 6.08686487
43 6.08686504
44 6.08686504
45 6.08687278
46 6.08687278
47 6.08687295
48 6.08687295
49 6.08691914
50 6.08697674
51 8.16517768
52 8.16517768
53 8.16520727
54 8.16520727
55 8.16520894
56 8.16520894
57 8.16522614
58 8.16522614
59 8.16595965
60 8.16724967
61 9.69973505
62 9.70360241
63 9.72057786
64 9.74050956
65 9.74050956
66 9.74639405
67 9.74639405
68 9.78510973
69 22.37152654
70 22.51660571
Total CPU time for UHF = 1.287 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.479 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.734414 | 19.984417 |
| 2 | 0.740513 | 20.150390 |
| 3 | 0.791170 | 21.528833 |
| 4 | 0.796896 | 21.684648 |
| 5 | 0.969015 | 26.368253 |
| 6 | 0.977284 | 26.593263 |
| 7 | 0.977284 | 26.593263 |
| 8 | 0.978349 | 26.622224 |
| 9 | 0.978349 | 26.622224 |
| 10 | 0.979671 | 26.658207 |
| 11 | 1.040487 | 28.313099 |
| 12 | 1.040487 | 28.313099 |
| 13 | 1.044467 | 28.421399 |
| 14 | 1.044467 | 28.421399 |
| 15 | 1.075911 | 29.277042 |
| 16 | 1.077168 | 29.311231 |
| 17 | 1.627926 | 44.298119 |
| 18 | 1.628354 | 44.309760 |
| 19 | 1.704858 | 46.391552 |
| 20 | 1.705327 | 46.404303 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.728933 0.877787| 0.016979 -0.692111| 0.964702 0.984093| -13.712554 0.196686|
| 2| -13.480931 1.707156| 0.008721 -0.820619| 0.964395 0.980939| -13.472521 0.902178|
| 3| 6.019437 9.384763| -0.154387 -1.056236| 0.994019 0.967888| 5.865973 8.362445|
| 4| 7.175082 9.880749| -0.135869 -0.904135| 0.994925 0.971731| 7.039902 9.002173|
| 5| 12.311569 14.099106| -0.266769 -0.556223| 0.991229 0.978594| 12.047139 13.554789|
| 6| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842|
| 7| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842|
| 8| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893|
| 9| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893|
| 10| 14.533558 16.428901| -0.333082 -0.670404| 0.989056 0.970508| 14.204121 15.778268|
| 11| 30.623601 33.217511| -0.553050 -0.458444| 0.815516 0.610571| 30.172580 32.937599|
| 12| 30.768549 33.337882| -0.571979 -0.492763| 0.834101 0.644687| 30.291461 33.020204|
| 13| 48.382627 50.295537| -0.759274 -0.914163| 0.945138 0.928241| 47.665009 49.446973|
| 14| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405|
| 15| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405|
| 16| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050|
| 17| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050|
| 18| 51.777064 53.587972| -0.991522 -1.121938| 0.812333 0.615308| 50.971618 52.897634|
| 19| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441|
| 20| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441|
| 21| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573|
| 22| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573|
| 23| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314|
| 24| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314|
| 25| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138|
| 26| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138|
| 27| 56.319270 57.540972| -0.588677 -0.661133| 0.880677 0.937616| 55.800836 56.921084|
| 28| 56.452243 57.676730| -0.584946 -0.669069| 0.885405 0.938195| 55.934329 57.049013|
| 29| 83.086012 85.147153| 0.557447 0.381573| 0.670600 0.686968| 83.459836 85.409281|
| 30| 83.375623 85.433307| 0.518674 0.328207| 0.682397 0.690073| 83.729565 85.659794|
| 31| 119.288587 120.622688| -0.585625 -0.611517| 0.852042 0.867085| 118.789609 120.092451|
| 32| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566|
| 33| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566|
| 34| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992|
| 35| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992|
| 36| 122.748011 124.025685| -0.777776 -0.827632| 0.798112 0.868501| 122.127258 123.306886|
| 37| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343|
| 38| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343|
| 39| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347|
| 40| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347|
| 41| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942|
| 42| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942|
| 43| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947|
| 44| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947|
| 45| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865|
| 46| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865|
| 47| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870|
| 48| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870|
| 49| 164.770268 165.633506| -0.760372 -0.798945| 0.959799 0.957764| 164.040464 164.868306|
| 50| 164.771939 165.635074| -0.760552 -0.799090| 0.959760 0.957774| 164.041991 164.869726|
| 51| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019|
| 52| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019|
| 53| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626|
| 54| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626|
| 55| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687|
| 56| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687|
| 57| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077|
| 58| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077|
| 59| 221.004967 222.207080| -2.222199 -2.321751| 0.858286 0.852425| 219.097686 220.227962|
| 60| 221.040726 222.242183| -2.226174 -2.324368| 0.863495 0.849622| 219.118436 220.267349|
| 61| 262.261452 263.943235| -2.748225 -2.875322| 0.885302 0.884303| 259.828443 261.400579|
| 62| 262.378860 264.048471| -2.741753 -2.871356| 0.885861 0.884129| 259.950048 261.509821|
| 63| 263.326272 264.510396| -1.653918 -1.738854| 0.931071 0.926853| 261.786358 262.898733|
| 64| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818|
| 65| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818|
| 66| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482|
| 67| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482|
| 68| 265.091345 266.266398| -1.801161 -1.887557| 0.911355 0.910366| 263.449849 264.548029|
| 69| 608.433432 608.760244| -0.916671 -0.920231| 0.968756 0.968516| 607.545401 607.868986|
| 70| 612.380303 612.708050| -1.071487 -1.076323| 0.957165 0.956798| 611.354713 611.678226|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.196686 eV
UG0W0 HOMO-LUMO gap : 0.196686 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028104 au
RPA@UG0W0 correlation energy: -0.028293 au
GM@UG0W0 total energy : -1.053963 au
GM@UG0W0 correlation energy: -0.054153 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023922 | 0.650961 |
| 2 | 0.024113 | 0.656139 |
| 3 | 0.367721 | 10.006191 |
| 4 | 0.367916 | 10.011508 |
| 5 | 0.456615 | 12.425139 |
| 6 | 0.457015 | 12.436014 |
| 7 | 0.581332 | 15.818859 |
| 8 | 0.583166 | 15.868754 |
| 9 | 0.598438 | 16.284319 |
| 10 | 0.598438 | 16.284319 |
| 11 | 0.598645 | 16.289971 |
| 12 | 0.598645 | 16.289971 |
| 13 | 0.707845 | 19.261449 |
| 14 | 0.708740 | 19.285788 |
| 15 | 0.882271 | 24.007825 |
| 16 | 0.882271 | 24.007825 |
| 17 | 0.882351 | 24.009996 |
| 18 | 0.882517 | 24.014522 |
| 19 | 0.882517 | 24.014522 |
| 20 | 0.884561 | 24.070136 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.650961 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = -0.630983
1A -> 4B = 0.260612
2A -> 1B = 0.655784
2A -> 3B = 0.307649
-------------------------------------------------------------
Excitation n. 2: 0.656139 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.636676
1A -> 3B = -0.300861
2A -> 2B = 0.650958
2A -> 4B = -0.266421
-------------------------------------------------------------
Excitation n. 3: 10.006191 eV f = 0.0000 <S**2> = 0.2927
-------------------------------------------------------------
1A -> 2B = 0.623121
1A -> 4B = -0.135027
2A -> 1B = 0.743173
2A -> 3B = -0.184582
-------------------------------------------------------------
Excitation n. 4: 10.011508 eV f = 0.0000 <S**2> = 0.2786
-------------------------------------------------------------
1A -> 1B = 0.756490
1A -> 3B = -0.155396
2A -> 2B = 0.618401
2A -> 4B = -0.115095
-------------------------------------------------------------
Excitation n. 5: 12.425139 eV f = 0.0000 <S**2> = 0.9482
-------------------------------------------------------------
1A -> 1B = -0.134530
1A -> 3B = 0.646539
1A -> 5B = -0.112411
2A -> 2B = 0.432620
2A -> 4B = 0.586909
-------------------------------------------------------------
Excitation n. 6: 12.436014 eV f = 0.0000 <S**2> = 0.9224
-------------------------------------------------------------
1A -> 2B = 0.455810
1A -> 4B = 0.549381
2A -> 1B = -0.117391
2A -> 3B = 0.667101
2A -> 5B = -0.109417
-------------------------------------------------------------
Excitation n. 7: 15.818859 eV f = 0.0000 <S**2> = 0.9238
-------------------------------------------------------------
1A -> 4B = -0.420070
1A -> 10B = -0.494036
2A -> 3B = 0.384230
2A -> 5B = 0.649221
-------------------------------------------------------------
Excitation n. 8: 15.868754 eV f = 0.0000 <S**2> = 0.9166
-------------------------------------------------------------
1A -> 3B = 0.410595
1A -> 5B = 0.624933
2A -> 4B = -0.411007
2A -> 10B = -0.510298
-------------------------------------------------------------
Excitation n. 9: 16.284319 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.299466
1A -> 9B = 0.615680
2A -> 6B = 0.684903
2A -> 7B = 0.238199
-------------------------------------------------------------
Excitation n. 10: 16.284319 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.615680
1A -> 9B = 0.299466
2A -> 6B = -0.238199
2A -> 7B = 0.684903
-------------------------------------------------------------
Excitation n. 11: 16.289971 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.414245
1A -> 7B = 0.565641
2A -> 8B = -0.700702
2A -> 9B = 0.109704
-------------------------------------------------------------
Excitation n. 12: 16.289971 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.565641
1A -> 7B = -0.414245
2A -> 8B = -0.109704
2A -> 9B = -0.700702
-------------------------------------------------------------
Excitation n. 13: 19.261449 eV f = 0.0000 <S**2> = 0.8752
-------------------------------------------------------------
1A -> 3B = 0.526872
1A -> 5B = -0.461107
2A -> 4B = -0.620839
2A -> 10B = 0.347402
-------------------------------------------------------------
Excitation n. 14: 19.285788 eV f = 0.0000 <S**2> = 0.8751
-------------------------------------------------------------
1A -> 4B = -0.647649
1A -> 10B = 0.322802
2A -> 3B = 0.506691
2A -> 5B = -0.464609
-------------------------------------------------------------
Excitation n. 15: 24.007825 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.604515
1A -> 7B = 0.374692
2A -> 8B = 0.684657
2A -> 9B = 0.159240
-------------------------------------------------------------
Excitation n. 16: 24.007825 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.374692
1A -> 7B = 0.604515
2A -> 8B = 0.159240
2A -> 9B = -0.684657
-------------------------------------------------------------
Excitation n. 17: 24.009996 eV f = 0.0000 <S**2> = 0.9970
-------------------------------------------------------------
1A -> 3B = 0.102487
1A -> 5B = 0.610742
2A -> 10B = 0.778340
-------------------------------------------------------------
Excitation n. 18: 24.014522 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.533314
1A -> 9B = 0.493957
2A -> 6B = -0.686220
-------------------------------------------------------------
Excitation n. 19: 24.014522 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.493957
1A -> 9B = 0.533314
2A -> 7B = -0.686220
-------------------------------------------------------------
Excitation n. 20: 24.070136 eV f = 0.0000 <S**2> = 0.9964
-------------------------------------------------------------
1A -> 10B = 0.798781
2A -> 3B = 0.106135
2A -> 5B = 0.583412
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9998107035
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.513 seconds
Total CPU time for QuAcK = 18.107 seconds
Reference in New Issue Copy Permalink